LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units		lj
atom_style	atomic
processors      * 1 1

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	3 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  4 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000430107 secs
mass		* 1.0

region		long block 3 6 0 10 0 10
set             region long type 2
  1400 settings made for type

velocity	all create 1.0 87287

pair_style	lj/cut 2.5
pair_coeff	* * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

neighbor	0.3 bin
neigh_modify	every 2 delay 4 check yes
fix		p all property/atom d_WEIGHT
fix		0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.8 weight store WEIGHT
compute		p all property/atom d_WEIGHT
variable	maximb equal f_0[1]
variable	iter   equal f_0[2]
variable 	prev   equal f_0[3]
variable	final  equal f_0

#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"

fix		1 all nve

#dump		id all atom 50 dump.melt
#dump		id all custom 50 dump.lammpstrj id type x y z c_p

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mp4 c_p type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red

thermo		50
run		500
Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778    4738.2137 
     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606    4738.2137 
     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568    4738.2137 
     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104    4738.2137 
     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995    4738.2137 
     300    0.5477618   -6.2678071            0   -5.4463698    -1.997842    4738.2137 
     350   0.55600296   -6.2801497            0   -5.4463538   -2.0394056    4738.2137 
     400   0.53241503   -6.2453665            0   -5.4469436    -1.878594    4738.2137 
     450    0.5439158      -6.2623            0   -5.4466302   -1.9744161    4738.2137 
     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
Loop time of 2.45924 on 4 procs for 500 steps with 4000 atoms

Performance: 87831.985 tau/day, 203.315 timesteps/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1372     | 1.4179     | 1.6656     |  18.1 | 57.66
Neigh   | 0.30681    | 0.46841    | 0.69372    |  24.1 | 19.05
Comm    | 0.46019    | 0.55206    | 0.6052     |   7.7 | 22.45
Output  | 0.00034404 | 0.0005753  | 0.001132   |   0.0 |  0.02
Modify  | 0.007339   | 0.0099927  | 0.013719   |   2.7 |  0.41
Other   |            | 0.01029    |            |       |  0.42

Nlocal:    1000 ave 1549 max 605 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost:    8755 ave 9851 max 8071 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs:    149308 ave 164554 max 128538 min
Histogram: 1 0 0 1 0 0 0 0 0 2

Total # of neighbors = 597231
Ave neighs/atom = 149.308
Neighbor list builds = 50
Dangerous builds = 0
run		500
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
     550   0.53879347   -6.2554274            0   -5.4474393   -1.9756834    4738.2137 
     600   0.54275982   -6.2616799            0   -5.4477437   -1.9939993    4738.2137 
     650   0.54526651    -6.265098            0   -5.4474027   -2.0303672    4738.2137 
     700   0.54369381    -6.263201            0   -5.4478642   -1.9921967    4738.2137 
     750   0.54452777   -6.2640839            0   -5.4474964   -1.9658675    4738.2137 
     800   0.55061744   -6.2725556            0   -5.4468359   -2.0100922    4738.2137 
     850   0.55371614   -6.2763992            0   -5.4460326   -2.0065329    4738.2137 
     900   0.54756622   -6.2668303            0   -5.4456863   -1.9796122    4738.2137 
     950   0.54791593   -6.2673161            0   -5.4456477   -1.9598278    4738.2137 
    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466    4738.2137 
Loop time of 2.389 on 4 procs for 500 steps with 4000 atoms

Performance: 90414.542 tau/day, 209.293 timesteps/s
97.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2112     | 1.381      | 1.5214     |  11.0 | 57.81
Neigh   | 0.29746    | 0.48382    | 0.74669    |  27.5 | 20.25
Comm    | 0.40449    | 0.50032    | 0.57922    |   9.4 | 20.94
Output  | 0.00033617 | 0.00064272 | 0.0013907  |   0.0 |  0.03
Modify  | 0.0070128  | 0.010942   | 0.015494   |   3.7 |  0.46
Other   |            | 0.01223    |            |       |  0.51

Nlocal:    1000 ave 1569 max 595 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost:    8715.25 ave 9779 max 8018 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs:    150170 ave 163282 max 132114 min
Histogram: 1 0 0 1 0 0 0 0 0 2

Total # of neighbors = 600678
Ave neighs/atom = 150.169
Neighbor list builds = 53
Dangerous builds = 0
run             500
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466    4738.2137 
    1050   0.54629742   -6.2657526            0   -5.4465113    -1.945821    4738.2137 
    1100   0.55427881   -6.2781733            0    -5.446963   -2.0021027    4738.2137 
    1150   0.54730654    -6.267257            0   -5.4465025   -1.9420678    4738.2137 
    1200    0.5388281   -6.2547963            0   -5.4467562    -1.890178    4738.2137 
    1250   0.54848768   -6.2694237            0   -5.4468979   -1.9636797    4738.2137 
    1300   0.54134321   -6.2590728            0    -5.447261   -1.9170271    4738.2137 
    1350   0.53564389   -6.2501521            0   -5.4468871   -1.8642306    4738.2137 
    1400   0.53726924   -6.2518379            0   -5.4461355   -1.8544028    4738.2137 
    1450   0.54525935   -6.2632653            0   -5.4455808   -1.9072158    4738.2137 
    1500   0.54223346   -6.2591057            0   -5.4459588   -1.8866985    4738.2137 
Loop time of 2.45895 on 4 procs for 500 steps with 4000 atoms

Performance: 87842.291 tau/day, 203.339 timesteps/s
95.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2592     | 1.4017     | 1.5327     |  11.0 | 57.01
Neigh   | 0.28831    | 0.47661    | 0.75988    |  28.7 | 19.38
Comm    | 0.41426    | 0.54907    | 0.6044     |  10.6 | 22.33
Output  | 0.0003705  | 0.00060898 | 0.0012109  |   0.0 |  0.02
Modify  | 0.014004   | 0.016774   | 0.020669   |   1.9 |  0.68
Other   |            | 0.01415    |            |       |  0.58

Nlocal:    1000 ave 1543 max 605 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost:    8704.5 ave 9803 max 7983 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs:    150494 ave 166334 max 129306 min
Histogram: 1 0 0 1 0 0 0 0 0 2

Total # of neighbors = 601974
Ave neighs/atom = 150.494
Neighbor list builds = 51
Dangerous builds = 0
run             500
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
    1500   0.54223346   -6.2591057            0   -5.4459588   -1.8866985    4738.2137 
    1550   0.55327018   -6.2750126            0   -5.4453148   -1.9506585    4738.2137 
    1600   0.54419004   -6.2612622            0   -5.4451812   -1.8559437    4738.2137 
    1650   0.54710034   -6.2661938            0   -5.4457484   -1.8882763    4738.2137 
    1700   0.53665691   -6.2504958            0   -5.4457117   -1.8068009    4738.2137 
    1750    0.5486471   -6.2681127            0   -5.4453478   -1.8662656    4738.2137 
    1800   0.54476222   -6.2615086            0   -5.4445695   -1.8352838    4738.2137 
    1850   0.54143048   -6.2555517            0    -5.443609   -1.8005726    4738.2137 
    1900   0.53992511    -6.254136            0   -5.4444508   -1.7768715    4738.2137 
    1950   0.54665895   -6.2640958            0   -5.4443124   -1.7946993    4738.2137 
    2000    0.5455751   -6.2625337            0   -5.4443756   -1.8072242    4738.2137 
Loop time of 2.42708 on 4 procs for 500 steps with 4000 atoms

Performance: 88995.678 tau/day, 206.009 timesteps/s
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2482     | 1.3902     | 1.5329     |  10.6 | 57.28
Neigh   | 0.31099    | 0.50813    | 0.78451    |  28.1 | 20.94
Comm    | 0.37293    | 0.5011     | 0.58684    |  11.2 | 20.65
Output  | 0.00033593 | 0.00060582 | 0.0012991  |   0.0 |  0.02
Modify  | 0.007091   | 0.0097566  | 0.013303   |   2.7 |  0.40
Other   |            | 0.01727    |            |       |  0.71

Nlocal:    1000 ave 1539 max 607 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost:    8677 ave 9837 max 7981 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Neighs:    151655 ave 168263 max 129443 min
Histogram: 1 0 0 1 0 0 0 0 0 2

Total # of neighbors = 606619
Ave neighs/atom = 151.655
Neighbor list builds = 56
Dangerous builds = 0

Total wall time: 0:00:09
